59972531
  -OEChem-05062413343D

 32 33  0     0  0  0  0  0  0999 V2000
    2.4538   -1.0057    0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    0.5024    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -2.5868    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -0.1189    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    0.3616   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.9348   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    1.3101   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -0.3398    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.6260   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    1.1402    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -1.1691   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    0.2987    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.3490    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -0.9605   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.3555   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    2.0353   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.4070    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008   -0.6149   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    2.3606   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.3849    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    1.6695   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    1.9814    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.1566   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    2.3306    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -1.8193   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305   -0.6737    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    2.5778   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    1.6526   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    2.7458    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6402   -0.2735   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -1.4208    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -0.9605   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59972531

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
7
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.14
16 0.14
17 0.71
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.03
5 0.08
6 -0.14
7 -0.15
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 5 6 7 15 17 rings
6 4 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03931BB300000001

> <PUBCHEM_MMFF94_ENERGY>
60.1023

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412825806656413105
10912923 1 18131073710107992097
10968037 39 18412545448893373997
12107183 9 17764030164225434216
12236239 1 18411136927095251577
13073987 5 18412546483527006761
13167823 11 18412824668310881006
13533116 47 18341611499213647746
13760787 19 18272369810636993774
14251732 16 18338237175759186683
14341114 176 18410581690401940469
14461889 52 18189896589993441530
14528608 73 18340491157569401708
15196674 1 18411137996262734785
15242433 33 18412545426711733687
15250474 111 18271229599525471214
17834072 33 18412261744179705758
17844677 252 18337678520361955492
1813 80 17022906731003527260
18335252 98 18262243334684538179
19427546 62 18189338042966741874
200 152 18201998828976443241
20645477 70 18411419467124027710
21065198 48 18342462508328592520
21267235 1 18340775866044569278
220451 1 18060139864488552015
23081809 10 18059853953016209817
23402539 116 18130782348723370277
23402655 69 18341332270947593686
23536379 177 18411136922847692241
23557571 272 14548752693881752737
23559900 14 18269268122378576865
239999 70 18272376348099750278
29717793 49 17917717881401284572
300161 21 18409161138542983236
3004659 81 18410857625398554786
33824 294 18333730213515542298
34797466 226 17489315230111360268
3545911 37 18409731785141219436
4073 2 18041284369158268274
4214541 1 18411700946137086793
42630746 31 18409448086062357538
42788 4 18410856564335780949
474 4 17968663834300165588
5104073 3 18411421682894142873
522135 26 18408886222498220266
542803 24 18260830410096362261
6025842 7 18410857655642797598
7495541 125 17632290211727875889
77779 3 18410857646408959784
8272917 22 18411704270879585062
90127 26 17895481323433420473
9709674 26 18409737274289148602
9971528 1 17894634742782893796

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
14.98
1.82
0.64
7.41
0.45
0
-0.77
-0.9
-2.34
0.06
0.06
-0.02
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.558

> <PUBCHEM_SHAPE_VOLUME>
197.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$